2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide

C17H24BrN3O3 — CID 86923266

IUPAC2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCN(C(=O)CCOc2cccc(Br)c2)CC1
InChIInChI=1S/C17H24BrN3O3/c1-2-19-16(22)13-20-7-9-21(10-8-20)17(23)6-11-24-15-5-3-4-14(18)12-15/h3-5,12H,2,6-11,13H2,1H3,(H,19,22)
InChIKeyWTSUSOTWMNVUSH-UHFFFAOYSA-N
MW398.30 g/mol
LogP1.50
Rot. Bonds7

About 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide

2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide (PubChem CID 86923266) has the molecular formula C17H24BrN3O3 and a molecular weight of 398.30 g/mol. Its IUPAC name is 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide
PubChem CID86923266
Molecular FormulaC17H24BrN3O3
Molecular Weight398.30 g/mol
Exact Mass397.10
IUPAC Name2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCN(C(=O)CCOc2cccc(Br)c2)CC1
InChIInChI=1S/C17H24BrN3O3/c1-2-19-16(22)13-20-7-9-21(10-8-20)17(23)6-11-24-15-5-3-4-14(18)12-15/h3-5,12H,2,6-11,13H2,1H3,(H,19,22)
InChIKeyWTSUSOTWMNVUSH-UHFFFAOYSA-N
XLogP1.50
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-(3-bromophenoxy)butanoyl]piperazin-1-yl]-N-propylacetamide
CID 134014552
2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 39761846
2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 33267493
4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one
CID 112760030
3-(3-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 60629350
4-(3-bromophenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 17459733
3-(3-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 26865839
3-(3-bromophenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 134045003
1-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 55564118
4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 112760327
1-[3-(3-bromophenoxy)propanoyl]piperidine-4-carboxylic acid
CID 43238981
3-(3-bromophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one
CID 119622818

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide?
The IUPAC name of 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide (CID 86923266) is 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide?
The canonical SMILES for 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide is CCNC(=O)CN1CCN(C(=O)CCOc2cccc(Br)c2)CC1.
What is the InChIKey of 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide?
The InChIKey is WTSUSOTWMNVUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O3/c1-2-19-16(22)13-20-7-9-21(10-8-20)17(23)6-11-24-15-5-3-4-14(18)12-15/h3-5,12H,2,6-11,13H2,1H3,(H,19,22).
What are the key properties of 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide?
2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide has a molecular weight of 398.30 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide is sourced from PubChem (CID 86923266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).